mp-16956-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 15.4118971699999996, 0.0000000000000000, 0.0111351000000000 ] # a
- [ 0.0000000000000000, 8.9457250699999999, 0.0000000000000000 ] # b
- [ -5.0239992200000003, 0.0000000000000000, 7.6080592899999999 ] # c
points:
- symbol: O # 1
coordinates: [ 0.4173749700000000, 0.3602012800000000, 0.2618347700000000 ]
mass: 15.999400
- symbol: O # 2
coordinates: [ 0.4173749700000000, 0.6397987200000000, 0.7618347700000000 ]
mass: 15.999400
- symbol: O # 3
coordinates: [ 0.5748602300000000, 0.6517245699999999, 0.7440857200000000 ]
mass: 15.999400
- symbol: O # 4
coordinates: [ 0.5748602300000000, 0.3482754300000000, 0.2440857200000000 ]
mass: 15.999400
- symbol: O # 5
coordinates: [ 0.5578836200000000, 0.8170061000000000, 0.0623864000000000 ]
mass: 15.999400
- symbol: O # 6
coordinates: [ 0.5578836200000000, 0.1829939000000000, 0.5623864000000000 ]
mass: 15.999400
- symbol: O # 7
coordinates: [ 0.4444081800000000, 0.1841299000000000, 0.9375205500000000 ]
mass: 15.999400
- symbol: O # 8
coordinates: [ 0.4444081800000000, 0.8158701000000000, 0.4375205500000000 ]
mass: 15.999400
- symbol: O # 9
coordinates: [ 0.6160462100000000, 0.8662086200000000, 0.3793119300000000 ]
mass: 15.999400
- symbol: O # 10
coordinates: [ 0.6160462100000000, 0.1337913800000000, 0.8793119300000000 ]
mass: 15.999400
- symbol: O # 11
coordinates: [ 0.3872333600000000, 0.1277624100000000, 0.6243378300000000 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.3872333600000000, 0.8722375900000000, 0.1243378300000000 ]
mass: 15.999400
- symbol: O # 13
coordinates: [ 0.7475086000000000, 0.8209019700000000, 0.2957170900000000 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.7475086000000000, 0.1790980300000000, 0.7957170900000000 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.2560174700000000, 0.1861208400000000, 0.7023140400000000 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.2560174700000000, 0.8138791600000000, 0.2023140400000000 ]
mass: 15.999400
- symbol: O # 17
coordinates: [ 0.6465166600000000, 0.0607934300000000, 0.2176588200000000 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.6465166600000000, 0.9392065700000000, 0.7176588200000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.3531946000000000, 0.9393778900000000, 0.7835621900000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.3531946000000000, 0.0606221100000000, 0.2835621900000000 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.9374522300000000, 0.0533909300000000, 0.0855052100000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.9374522300000000, 0.9466090700000001, 0.5855052100000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.0617045400000000, 0.9492678800000000, 0.9181382400000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.0617045400000000, 0.0507321200000000, 0.4181382400000000 ]
mass: 15.999400
- symbol: O # 25
coordinates: [ 0.9173749700000000, 0.8602012800000000, 0.2618347700000000 ]
mass: 15.999400
- symbol: O # 26
coordinates: [ 0.9173749700000000, 0.1397987200000000, 0.7618347700000000 ]
mass: 15.999400
- symbol: O # 27
coordinates: [ 0.0748602300000000, 0.1517245700000000, 0.7440857200000000 ]
mass: 15.999400
- symbol: O # 28
coordinates: [ 0.0748602300000000, 0.8482754300000001, 0.2440857200000000 ]
mass: 15.999400
- symbol: O # 29
coordinates: [ 0.0578836200000000, 0.3170061000000000, 0.0623864000000000 ]
mass: 15.999400
- symbol: O # 30
coordinates: [ 0.0578836200000000, 0.6829939000000000, 0.5623864000000000 ]
mass: 15.999400
- symbol: O # 31
coordinates: [ 0.9444081800000000, 0.6841299000000000, 0.9375205500000000 ]
mass: 15.999400
- symbol: O # 32
coordinates: [ 0.9444081800000000, 0.3158701000000000, 0.4375205500000000 ]
mass: 15.999400
- symbol: O # 33
coordinates: [ 0.1160462100000000, 0.3662086200000000, 0.3793119300000000 ]
mass: 15.999400
- symbol: O # 34
coordinates: [ 0.1160462100000000, 0.6337913800000000, 0.8793119300000000 ]
mass: 15.999400
- symbol: O # 35
coordinates: [ 0.8872333600000000, 0.6277624100000000, 0.6243378300000000 ]
mass: 15.999400
- symbol: O # 36
coordinates: [ 0.8872333600000000, 0.3722375900000000, 0.1243378300000000 ]
mass: 15.999400
- symbol: O # 37
coordinates: [ 0.2475086000000000, 0.3209019700000000, 0.2957170900000000 ]
mass: 15.999400
- symbol: O # 38
coordinates: [ 0.2475086000000000, 0.6790980300000000, 0.7957170900000000 ]
mass: 15.999400
- symbol: O # 39
coordinates: [ 0.7560174700000000, 0.6861208400000000, 0.7023140400000000 ]
mass: 15.999400
- symbol: O # 40
coordinates: [ 0.7560174700000000, 0.3138791600000000, 0.2023140400000000 ]
mass: 15.999400
- symbol: O # 41
coordinates: [ 0.1465166600000000, 0.5607934300000000, 0.2176588200000000 ]
mass: 15.999400
- symbol: O # 42
coordinates: [ 0.1465166600000000, 0.4392065700000000, 0.7176588200000000 ]
mass: 15.999400
- symbol: O # 43
coordinates: [ 0.8531946000000000, 0.4393778900000000, 0.7835621900000000 ]
mass: 15.999400
- symbol: O # 44
coordinates: [ 0.8531946000000000, 0.5606221100000000, 0.2835621900000000 ]
mass: 15.999400
- symbol: O # 45
coordinates: [ 0.4374522300000000, 0.5533909299999999, 0.0855052100000000 ]
mass: 15.999400
- symbol: O # 46
coordinates: [ 0.4374522300000000, 0.4466090700000000, 0.5855052100000000 ]
mass: 15.999400
- symbol: O # 47
coordinates: [ 0.5617045400000000, 0.4492678800000000, 0.9181382400000000 ]
mass: 15.999400
- symbol: O # 48
coordinates: [ 0.5617045400000000, 0.5507321200000000, 0.4181382400000000 ]
mass: 15.999400
- symbol: Na # 49
coordinates: [ 0.1887612300000000, 0.8530146400000000, 0.5615701600000000 ]
mass: 22.989769
- symbol: Na # 50
coordinates: [ 0.1887612300000000, 0.1469853600000000, 0.0615701600000000 ]
mass: 22.989769
- symbol: Na # 51
coordinates: [ 0.4944157500000000, 0.1100822200000000, 0.2380683100000000 ]
mass: 22.989769
- symbol: Na # 52
coordinates: [ 0.4944157500000000, 0.8899177800000000, 0.7380683099999999 ]
mass: 22.989769
- symbol: Na # 53
coordinates: [ 0.8284571900000000, 0.0747506500000000, 0.3217107400000000 ]
mass: 22.989769
- symbol: Na # 54
coordinates: [ 0.8284571900000000, 0.9252493500000000, 0.8217107400000000 ]
mass: 22.989769
- symbol: Na # 55
coordinates: [ 0.6887612300000000, 0.3530146400000000, 0.5615701600000000 ]
mass: 22.989769
- symbol: Na # 56
coordinates: [ 0.6887612300000000, 0.6469853600000000, 0.0615701600000000 ]
mass: 22.989769
- symbol: Na # 57
coordinates: [ 0.9944157500000000, 0.6100822200000000, 0.2380683100000000 ]
mass: 22.989769
- symbol: Na # 58
coordinates: [ 0.9944157500000000, 0.3899177800000000, 0.7380683099999999 ]
mass: 22.989769
- symbol: Na # 59
coordinates: [ 0.3284571900000000, 0.5747506500000000, 0.3217107400000000 ]
mass: 22.989769
- symbol: Na # 60
coordinates: [ 0.3284571900000000, 0.4252493500000000, 0.8217107400000000 ]
mass: 22.989769
- symbol: P # 61
coordinates: [ 0.6417081500000000, 0.8898922200000000, 0.2403126000000000 ]
mass: 30.973762
- symbol: P # 62
coordinates: [ 0.6417081500000000, 0.1101077800000000, 0.7403126000000000 ]
mass: 30.973762
- symbol: P # 63
coordinates: [ 0.3599972800000000, 0.1098088100000000, 0.7626328800000000 ]
mass: 30.973762
- symbol: P # 64
coordinates: [ 0.3599972800000000, 0.8901911900000000, 0.2626328800000000 ]
mass: 30.973762
- symbol: P # 65
coordinates: [ 0.4976559400000000, 0.4549219100000000, 0.2504971800000000 ]
mass: 30.973762
- symbol: P # 66
coordinates: [ 0.4976559400000000, 0.5450780900000000, 0.7504971800000000 ]
mass: 30.973762
- symbol: P # 67
coordinates: [ 0.1417081500000000, 0.3898922200000000, 0.2403126000000000 ]
mass: 30.973762
- symbol: P # 68
coordinates: [ 0.1417081500000000, 0.6101077800000000, 0.7403126000000000 ]
mass: 30.973762
- symbol: P # 69
coordinates: [ 0.8599972800000000, 0.6098088100000000, 0.7626328800000000 ]
mass: 30.973762
- symbol: P # 70
coordinates: [ 0.8599972800000000, 0.3901911900000000, 0.2626328800000000 ]
mass: 30.973762
- symbol: P # 71
coordinates: [ 0.9976559400000000, 0.9549219100000000, 0.2504971800000000 ]
mass: 30.973762
- symbol: P # 72
coordinates: [ 0.9976559400000000, 0.0450780900000000, 0.7504971800000000 ]
mass: 30.973762
- symbol: Sc # 73
coordinates: [ 0.6011828900000000, 0.2530322600000000, 0.0561586200000000 ]
mass: 44.955912
- symbol: Sc # 74
coordinates: [ 0.6011828900000000, 0.7469677400000000, 0.5561586200000000 ]
mass: 44.955912
- symbol: Sc # 75
coordinates: [ 0.4022208800000000, 0.7527164100000000, 0.9514766900000000 ]
mass: 44.955912
- symbol: Sc # 76
coordinates: [ 0.4022208800000000, 0.2472835900000000, 0.4514766900000000 ]
mass: 44.955912
- symbol: Sc # 77
coordinates: [ 0.1011828900000000, 0.7530322600000000, 0.0561586200000000 ]
mass: 44.955912
- symbol: Sc # 78
coordinates: [ 0.1011828900000000, 0.2469677400000000, 0.5561586200000000 ]
mass: 44.955912
- symbol: Sc # 79
coordinates: [ 0.9022208800000000, 0.2527164100000000, 0.9514766900000000 ]
mass: 44.955912
- symbol: Sc # 80
coordinates: [ 0.9022208800000000, 0.7472835900000000, 0.4514766900000000 ]
mass: 44.955912
poscar_order:
- 1
- 2
- 3
- 4
- 5
- 6
- 7
- 8
- 9
- 10
- 11
- 12
- 13
- 14
- 15
- 16
- 17
- 18
- 19
- 20
- 21
- 22
- 23
- 24
- 25
- 26
- 27
- 28
- 29
- 30
- 31
- 32
- 33
- 34
- 35
- 36
- 37
- 38
- 39
- 40
- 41
- 42
- 43
- 44
- 45
- 46
- 47
- 48
- 49
- 50
- 51
- 52
- 53
- 54
- 55
- 56
- 57
- 58
- 59
- 60
- 61
- 62
- 63
- 64
- 65
- 66
- 67
- 68
- 69
- 70
- 71
- 72
- 73
- 74
- 75
- 76
- 77
- 78
- 79
- 80
The initial crystal structure used to perform phonon calculation is obtained from the Materials Project. The phonon band structure paths are determined using SeeK-path. More details about how to obtain the crystal structure, how to determine the band structure paths, and those citations are found at References and citations.
The contents of this web page are licensed under a Creative Commons 4.0 Attribution International License.